(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one

C10H14O4 — CID 162865801

IUPAC(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
SMILESC[C@H](O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6+,8-,10+/m1/s1
InChIKeyGBSIBTMPQJEZJG-RZWCQZFCSA-N
MW198.22 g/mol
LogP-0.31
Rot. Bonds2

About (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one

(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one (PubChem CID 162865801) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
PubChem CID162865801
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
SMILESC[C@H](O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O
InChIInChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6+,8-,10+/m1/s1
InChIKeyGBSIBTMPQJEZJG-RZWCQZFCSA-N
XLogP-0.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

Colletotricone A
CID 139591707
6-Hydroxy-5-(2-hydroxypropanoyl)-4-methylcyclohex-2-en-1-one
CID 130148091
Arthropsadiol C
CID 139584244
Colletotricone B
CID 139591708
Arthropsadiol B
CID 139587119
5-Hydroxy-6-(3-oxobutyl)cyclohex-2-en-1-one
CID 134830651
(4R,5S,6R)-6-hydroxy-4-(hydroxymethyl)-5-propan-2-ylcyclohex-2-en-1-one
CID 138981117
2,5-Dihydroxy-6-undecylcyclohex-2-ene-1,4-dione
CID 143393167
(4R,5S,6S)-6-hydroxy-5-(2-hydroxypropanoyl)-4-[(E)-pent-1-enyl]cyclohex-2-en-1-one
CID 158674326
5-Hydroxy-5,6-bis(2-hydroxyethyl)cyclohex-2-ene-1,4-dione
CID 174222331
(4R,5S,6R)-6-hydroxy-5-[(2R)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one
CID 162865802
6-Hydroxy-5-(2-hydroxypropanoyl)-4-prop-1-enylcyclohex-2-en-1-one
CID 162892862

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one (CID 162865801) is (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one is C[C@H](O)C(=O)[C@H]1[C@H](C)C=CC(=O)[C@@H]1O.
What is the InChIKey of (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is GBSIBTMPQJEZJG-RZWCQZFCSA-N. The full InChI is InChI=1S/C10H14O4/c1-5-3-4-7(12)10(14)8(5)9(13)6(2)11/h3-6,8,10-11,14H,1-2H3/t5-,6+,8-,10+/m1/s1.
What are the key properties of (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one?
(4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 198.22 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6R)-6-hydroxy-5-[(2S)-2-hydroxypropanoyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162865801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).